Electronic, magnetic and elastic calculations on half-metallic Heusler Ti2RuTl compound

Kartal Y., ÖZDEMİR E. G., MERDAN Z.

PHILOSOPHICAL MAGAZINE, cilt.102, sa.2, ss.153-165, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 102 Sayı: 2
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1080/14786435.2021.1972176
  • Dergi Adı: PHILOSOPHICAL MAGAZINE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.153-165
  • Anahtar Kelimeler: Half-metal, VASP, density-functional theory, full Heusler alloy, ferromagnetism, electronic structure, TOTAL-ENERGY CALCULATIONS, AB-INITIO, OPTOELECTRONIC PROPERTIES, THERMODYNAMIC PROPERTIES, OPTICAL-PROPERTIES, FE, TI, 1ST-PRINCIPLES, STABILITY, CR
  • Akdeniz Üniversitesi Adresli: Evet

Özet

Electronic, magnetic and elastic calculations of a new Ti2RuTl full Heusler compound have been made using the Vienna Ab-initio Simulation Package (VASP). The computations were carried out for the ferromagnetic (FM) state in the F-43 m (No.216) space group. Ground-state values of the lattice parameter, bulk modulus, volume and energy were obtained. The lattice parameter of the cubic structure was 6.478 angstrom. According to the electronic calculations, the spin-up electrons were found to have metallic properties while the spin-down electrons were found to have a semiconductor nature. Therefore, these metallic and semiconductor spin states showed that the Ti2RuTl full Heusler compound is a half-metallic (HM) ferromagnet with 1.00 mu(B)/f.u. magnetic moment. Finally, the elastic calculations showed that the compound is an elastically stable, ductile material and could be a new candidate material for using in spintronics.